(1R,3S,5S)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 678585
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)c2n(nc1)CCCC2
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C15H21N3O2/c19-12-7-10-4-5-11(8-12)18(10)15(20)13-9-16-17-6-2-1-3-14(13)17/h9-12,19H,1-8H2/t10-,11+,12+
• InChIKey: ZWORPPRDXXLHSD-GDNZZTSVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 15.159078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23557106
• LogD (pH = 7.4): 0.23560852
• Log P: 0.235609
• 摩尔折射率: 86.982 cm^3
• 极化性: 28.538982 Å^3

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.38